Crystallography Open Database

Information card for entry 4133007

Preview

Coordinates	4133007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H26 B11 N3 O2 Pd
Calculated formula	C9 H26 B11 N3 O2 Pd
SMILES	[Pd]1(OC(=O)[C]2345[BH]6781[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)([N]#CC)[N]#CC.[NH+](C)(C)C
Title of publication	Palladium-Catalyzed Selective Five-Fold Cascade Arylation of the 12-Vertex Monocarborane Anion by B-H Activation.
Authors of publication	Lin, Furong; Yu, Jing-Lu; Shen, Yunjun; Zhang, Shuo-Qing; Spingler, Bernhard; Liu, Jiyong; Hong, Xin; Duttwyler, Simon
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	42
Pages of publication	13798 - 13807
a	8.7528 ± 0.0001 Å
b	9.9635 ± 0.0002 Å
c	24.541 ± 0.0004 Å
α	90°
β	96.176 ± 0.001°
γ	90°
Cell volume	2127.76 ± 0.06 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0357
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0876
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242860 (current)	2019-11-26	cif/ Adding structures of 4133007 via cif-deposit CGI script.	4133007.cif